USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 HIS : no HD1:sc= -0.258 X(o=-0.26,f=-0.0055) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 157:sc= 1.1 USER MOD Single : A 14 ASN : amide:sc= 1.23 K(o=1.2,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.268 -2.173 1.679 1.00 0.00 N ATOM 47 CA LEU A 3 11.758 -0.999 2.366 1.00 0.00 C ATOM 48 C LEU A 3 10.775 -0.246 1.487 1.00 0.00 C ATOM 49 O LEU A 3 9.608 -0.095 1.827 1.00 0.00 O ATOM 50 CB LEU A 3 12.908 -0.071 2.761 1.00 0.00 C ATOM 51 CG LEU A 3 12.483 1.284 3.331 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.611 1.097 4.558 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.703 2.128 3.663 1.00 0.00 C ATOM 0 HA LEU A 3 11.241 -1.333 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.528 -0.580 3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.533 0.101 1.885 1.00 0.00 H new ATOM 0 HG LEU A 3 11.899 1.808 2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.319 2.072 4.949 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.719 0.532 4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.168 0.552 5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.382 3.088 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.314 1.609 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.289 2.293 2.759 1.00 0.00 H new ATOM 65 N ILE A 4 11.254 0.195 0.342 1.00 0.00 N ATOM 66 CA ILE A 4 10.467 1.036 -0.550 1.00 0.00 C ATOM 67 C ILE A 4 9.266 0.285 -1.114 1.00 0.00 C ATOM 68 O ILE A 4 8.201 0.860 -1.326 1.00 0.00 O ATOM 69 CB ILE A 4 11.347 1.583 -1.685 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.315 2.627 -1.125 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.505 2.165 -2.812 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.638 3.881 -0.603 1.00 0.00 C ATOM 0 H ILE A 4 12.192 -0.015 0.001 1.00 0.00 H new ATOM 0 HA ILE A 4 10.085 1.874 0.033 1.00 0.00 H new ATOM 0 HB ILE A 4 11.920 0.759 -2.109 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.892 2.176 -0.318 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.023 2.907 -1.906 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.160 2.543 -3.598 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.858 1.389 -3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.894 2.981 -2.426 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.392 4.571 -0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.083 4.358 -1.411 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.951 3.616 0.201 1.00 0.00 H new ATOM 84 N HIS A 5 9.430 -1.011 -1.312 1.00 0.00 N ATOM 85 CA HIS A 5 8.352 -1.831 -1.854 1.00 0.00 C ATOM 86 C HIS A 5 7.317 -2.097 -0.772 1.00 0.00 C ATOM 87 O HIS A 5 6.154 -2.374 -1.058 1.00 0.00 O ATOM 88 CB HIS A 5 8.902 -3.146 -2.412 1.00 0.00 C ATOM 89 CG HIS A 5 9.973 -2.951 -3.440 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.801 -3.198 -4.783 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.246 -2.519 -3.301 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.926 -2.929 -5.421 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.816 -2.515 -4.545 1.00 0.00 N ATOM 0 H HIS A 5 10.291 -1.519 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 5 7.876 -1.293 -2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.300 -3.743 -1.591 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.084 -3.716 -2.853 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.725 -2.230 -2.377 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.088 -3.032 -6.484 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.774 -2.237 -4.758 1.00 0.00 H new ATOM 102 N ALA A 6 7.749 -1.975 0.475 1.00 0.00 N ATOM 103 CA ALA A 6 6.861 -2.113 1.612 1.00 0.00 C ATOM 104 C ALA A 6 6.163 -0.791 1.836 1.00 0.00 C ATOM 105 O ALA A 6 4.999 -0.739 2.221 1.00 0.00 O ATOM 106 CB ALA A 6 7.647 -2.512 2.848 1.00 0.00 C ATOM 0 H ALA A 6 8.719 -1.779 0.722 1.00 0.00 H new ATOM 0 HA ALA A 6 6.124 -2.892 1.416 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.968 -2.612 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.147 -3.464 2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.391 -1.747 3.069 1.00 0.00 H new ATOM 112 N VAL A 7 6.911 0.274 1.584 1.00 0.00 N ATOM 113 CA VAL A 7 6.387 1.624 1.615 1.00 0.00 C ATOM 114 C VAL A 7 5.241 1.775 0.631 1.00 0.00 C ATOM 115 O VAL A 7 4.140 2.170 0.998 1.00 0.00 O ATOM 116 CB VAL A 7 7.493 2.650 1.277 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.909 3.991 0.844 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.417 2.825 2.465 1.00 0.00 C ATOM 0 H VAL A 7 7.903 0.221 1.352 1.00 0.00 H new ATOM 0 HA VAL A 7 6.021 1.816 2.624 1.00 0.00 H new ATOM 0 HB VAL A 7 8.065 2.262 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.719 4.684 0.616 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.291 3.850 -0.043 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.299 4.399 1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.193 3.549 2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.845 3.183 3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.878 1.869 2.711 1.00 0.00 H new ATOM 128 N ARG A 8 5.505 1.444 -0.619 1.00 0.00 N ATOM 129 CA ARG A 8 4.512 1.595 -1.663 1.00 0.00 C ATOM 130 C ARG A 8 3.354 0.633 -1.449 1.00 0.00 C ATOM 131 O ARG A 8 2.194 0.990 -1.647 1.00 0.00 O ATOM 132 CB ARG A 8 5.160 1.398 -3.023 1.00 0.00 C ATOM 133 CG ARG A 8 6.209 2.454 -3.317 1.00 0.00 C ATOM 134 CD ARG A 8 6.840 2.250 -4.681 1.00 0.00 C ATOM 135 NE ARG A 8 7.911 3.208 -4.936 1.00 0.00 N ATOM 136 CZ ARG A 8 8.972 2.949 -5.700 1.00 0.00 C ATOM 137 NH1 ARG A 8 9.096 1.764 -6.287 1.00 0.00 N ATOM 138 NH2 ARG A 8 9.907 3.873 -5.873 1.00 0.00 N ATOM 0 H ARG A 8 6.399 1.069 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 8 4.104 2.605 -1.624 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.620 0.410 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.393 1.426 -3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.753 3.443 -3.271 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.982 2.423 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.236 1.237 -4.750 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.076 2.347 -5.452 1.00 0.00 H new ATOM 0 HE ARG A 8 7.844 4.130 -4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.379 1.051 -6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.908 1.567 -6.871 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.815 4.783 -5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.719 3.674 -6.458 1.00 0.00 H new ATOM 152 N GLY A 9 3.669 -0.573 -0.995 1.00 0.00 N ATOM 153 CA GLY A 9 2.635 -1.533 -0.649 1.00 0.00 C ATOM 154 C GLY A 9 1.916 -1.150 0.628 1.00 0.00 C ATOM 155 O GLY A 9 0.996 -1.838 1.069 1.00 0.00 O ATOM 0 H GLY A 9 4.624 -0.906 -0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.915 -1.602 -1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.081 -2.521 -0.533 1.00 0.00 H new ATOM 159 N TYR A 10 2.360 -0.066 1.236 1.00 0.00 N ATOM 160 CA TYR A 10 1.695 0.503 2.385 1.00 0.00 C ATOM 161 C TYR A 10 0.679 1.562 1.947 1.00 0.00 C ATOM 162 O TYR A 10 -0.523 1.390 2.151 1.00 0.00 O ATOM 163 CB TYR A 10 2.745 1.077 3.344 1.00 0.00 C ATOM 164 CG TYR A 10 2.285 2.236 4.193 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.359 2.071 5.214 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.810 3.498 3.980 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.971 3.141 6.000 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.427 4.571 4.754 1.00 0.00 C ATOM 169 CZ TYR A 10 1.509 4.391 5.765 1.00 0.00 C ATOM 170 OH TYR A 10 1.133 5.461 6.549 1.00 0.00 O ATOM 0 H TYR A 10 3.194 0.443 0.944 1.00 0.00 H new ATOM 0 HA TYR A 10 1.139 -0.273 2.912 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.084 0.278 4.004 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.608 1.397 2.760 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.936 1.094 5.397 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.534 3.645 3.192 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.251 3.000 6.793 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.845 5.550 4.569 1.00 0.00 H new ATOM 0 HH TYR A 10 1.605 6.266 6.251 1.00 0.00 H new ATOM 180 N TRP A 11 1.147 2.636 1.311 1.00 0.00 N ATOM 181 CA TRP A 11 0.273 3.772 1.021 1.00 0.00 C ATOM 182 C TRP A 11 -0.601 3.554 -0.218 1.00 0.00 C ATOM 183 O TRP A 11 -1.710 4.080 -0.285 1.00 0.00 O ATOM 184 CB TRP A 11 1.059 5.089 0.926 1.00 0.00 C ATOM 185 CG TRP A 11 2.089 5.166 -0.161 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.365 4.692 -0.125 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.937 5.805 -1.430 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.011 4.981 -1.301 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.155 5.666 -2.118 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.883 6.474 -2.051 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.349 6.176 -3.398 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.074 6.982 -3.322 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.301 6.832 -3.984 1.00 0.00 C ATOM 0 H TRP A 11 2.110 2.743 0.991 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.407 3.850 1.869 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.348 5.903 0.783 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.555 5.262 1.881 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.805 4.165 0.709 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.972 4.726 -1.528 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.065 6.593 -1.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.292 6.058 -3.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.265 7.503 -3.813 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.421 7.242 -4.976 1.00 0.00 H new ATOM 204 N LEU A 12 -0.145 2.745 -1.169 1.00 0.00 N ATOM 205 CA LEU A 12 -0.932 2.478 -2.372 1.00 0.00 C ATOM 206 C LEU A 12 -2.039 1.512 -2.025 1.00 0.00 C ATOM 207 O LEU A 12 -3.044 1.397 -2.720 1.00 0.00 O ATOM 208 CB LEU A 12 -0.058 1.884 -3.480 1.00 0.00 C ATOM 209 CG LEU A 12 1.000 2.826 -4.044 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.886 2.100 -5.045 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.335 4.019 -4.695 1.00 0.00 C ATOM 0 H LEU A 12 0.755 2.267 -1.133 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.349 3.416 -2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.439 0.995 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.704 1.558 -4.295 1.00 0.00 H new ATOM 0 HG LEU A 12 1.628 3.176 -3.225 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.634 2.790 -5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.384 1.265 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.275 1.724 -5.866 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.098 4.687 -5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.311 3.679 -5.505 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.262 4.552 -3.955 1.00 0.00 H new ATOM 223 N THR A 13 -1.806 0.818 -0.933 1.00 0.00 N ATOM 224 CA THR A 13 -2.718 -0.135 -0.384 1.00 0.00 C ATOM 225 C THR A 13 -3.659 0.530 0.633 1.00 0.00 C ATOM 226 O THR A 13 -4.651 -0.056 1.073 1.00 0.00 O ATOM 227 CB THR A 13 -1.864 -1.213 0.285 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.980 -1.797 -0.680 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.703 -2.282 0.895 1.00 0.00 C ATOM 0 H THR A 13 -0.946 0.912 -0.393 1.00 0.00 H new ATOM 0 HA THR A 13 -3.352 -0.564 -1.160 1.00 0.00 H new ATOM 0 HB THR A 13 -1.291 -0.736 1.081 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.211 -2.195 -0.221 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.059 -3.029 1.360 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.356 -1.845 1.650 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.308 -2.755 0.122 1.00 0.00 H new ATOM 237 N ASN A 14 -3.340 1.766 0.996 1.00 0.00 N ATOM 238 CA ASN A 14 -4.083 2.478 2.030 1.00 0.00 C ATOM 239 C ASN A 14 -5.064 3.495 1.457 1.00 0.00 C ATOM 240 O ASN A 14 -6.232 3.519 1.844 1.00 0.00 O ATOM 241 CB ASN A 14 -3.124 3.189 2.970 1.00 0.00 C ATOM 242 CG ASN A 14 -3.005 2.499 4.315 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.742 2.810 5.253 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.081 1.560 4.420 1.00 0.00 N ATOM 0 H ASN A 14 -2.570 2.298 0.589 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.660 1.728 2.571 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.139 3.243 2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.462 4.214 3.121 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.957 1.062 5.302 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.491 1.333 3.619 1.00 0.00 H new